4-(2-Bromoethyl)-2-fluoro-1-methoxybenzene , CAS No.404-89-7

CAS: 404-89-7 Cat. No.: B979991 EC Number: 191-963-7 PubChem CID: 53404111

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CCBr)F
• IUPAC Name: 4-(2-bromoethyl)-2-fluoro-1-methoxybenzene
• InChIKey: XZVCZATZZWKEQJ-UHFFFAOYSA-N
• INCHI: 1S/C9H10BrFO/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6H,4-5H2,1H3
• Isomeric SMILES: COC1=C(C=C(C=C1)CCBr)F
• Alternate CAS: 404-89-7
• PubChem CID: 53404111

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Fluorobenzenes Alkyl aryl ethers Aryl fluorides Organofluorides Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Ether - Organic oxygen compound - Organohalogen compound - Organobromide - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Alkyl halide - Alkyl bromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 233.080 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 231.99 Da
• Monoisotopic Mass: 231.99 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 132.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1